6-tert-butyl-3,17-difluoro-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene

C22H15F2N3O — CID 123694591

IUPAC6-tert-butyl-3,17-difluoro-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene
SMILESCC(C)(C)c1nc2ccccc2c2nc3c(F)c4c5ccc(o5)c4c(F)c3n12
InChIInChI=1S/C22H15F2N3O/c1-22(2,3)21-25-11-7-5-4-6-10(11)20-26-18-16(23)14-12-8-9-13(28-12)15(14)17(24)19(18)27(20)21/h4-9H,1-3H3
InChIKeyORROETYQEBILAQ-UHFFFAOYSA-N
MW375.38 g/mol
LogP5.95
Rot. Bonds

About 6-tert-butyl-3,17-difluoro-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene

6-tert-butyl-3,17-difluoro-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene (PubChem CID 123694591) has the molecular formula C22H15F2N3O and a molecular weight of 375.38 g/mol. Its IUPAC name is 6-tert-butyl-3,17-difluoro-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene.

Molecular Properties

Compound Name6-tert-butyl-3,17-difluoro-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene
PubChem CID123694591
Molecular FormulaC22H15F2N3O
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name6-tert-butyl-3,17-difluoro-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene
SMILESCC(C)(C)c1nc2ccccc2c2nc3c(F)c4c5ccc(o5)c4c(F)c3n12
InChIInChI=1S/C22H15F2N3O/c1-22(2,3)21-25-11-7-5-4-6-10(11)20-26-18-16(23)14-12-8-9-13(28-12)15(14)17(24)19(18)27(20)21/h4-9H,1-3H3
InChIKeyORROETYQEBILAQ-UHFFFAOYSA-N
XLogP5.95
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.38
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-tert-butyl-3,17-difluoro-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3,17-difluoro-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene?
The IUPAC name of 6-tert-butyl-3,17-difluoro-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene (CID 123694591) is 6-tert-butyl-3,17-difluoro-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene.
What is the SMILES notation for 6-tert-butyl-3,17-difluoro-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene?
The canonical SMILES for 6-tert-butyl-3,17-difluoro-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene is CC(C)(C)c1nc2ccccc2c2nc3c(F)c4c5ccc(o5)c4c(F)c3n12.
What is the InChIKey of 6-tert-butyl-3,17-difluoro-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene?
The InChIKey is ORROETYQEBILAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O/c1-22(2,3)21-25-11-7-5-4-6-10(11)20-26-18-16(23)14-12-8-9-13(28-12)15(14)17(24)19(18)27(20)21/h4-9H,1-3H3.
What are the key properties of 6-tert-butyl-3,17-difluoro-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene?
6-tert-butyl-3,17-difluoro-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene has a molecular weight of 375.38 g/mol, XLogP of 5.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3,17-difluoro-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene is sourced from PubChem (CID 123694591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).